GENERAL INFO

Title: /AAA AAA-H_ct_013_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304267
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.501368
N1 H2 1.088089
N1 H21 1.018864
N1 H22 1.016974
C3 C6 1.538509
C3 C5 1.525680
C3 H4 1.089907
C5 H9 1.092175
C5 H7 1.091101
C5 H8 1.087524
C6 N11 1.369727
C6 O10 1.210054
N11 C13 1.459794
N11 H12 1.010575
C13 C16 1.534317
C13 C15 1.523603
C13 H14 1.092313
C15 H18 1.093571
C15 H19 1.090119
C15 H17 1.089675
C16 N23 1.323472
C16 O20 1.243546
N23 C25 1.466451
N23 H24 1.004734
C25 C28 1.530392
C25 C27 1.521341
C25 H26 1.093016
C27 H31 1.090325
C27 H29 1.088810
C27 H30 1.088394
C28 O33 1.347373
C28 O32 1.195215
O33 H34 0.966603

Total SCF energy

Value Units
Total Energy -819.33870852 Eh
Nuclear Repulsion 1233.37713141 Eh
Electronic Energy -2052.71583993 Eh
One Electron Energy -3547.82175888 Eh
Two Electron Energy 1495.10591895 Eh
Potential Energy -1634.55847116 Eh
Kinetic Energy 815.21976264 Eh
Virial Ratio 2.00505256
Dispersion correction -0.063140296 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.59815 4.35798 -1.24017
y 0.10175 0.89620 0.99795
z 0.64040 -2.47897 -1.83857
μ [Debye] 6.18147

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33870852 Eh
Final Single Point Energy -819.40517715
Nuclear Repulsion 1233.37713141 Eh
Zero point vibrational energy 0.29318235 Eh
Dispersion correction -0.063140296 Eh
Total enthalpy -819.09326041 Eh
Final Gibbs free energy -819.15103574 Eh

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